Material:

MnP2

ID:

MMD-1011

Explore database:

Compounds with the same formula: MnP2 (1 entry found)
Compounds with the same elements: Mn-P (11 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

MnP2

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.0849

b (Å)

5.7798

c (Å)

2.7269

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

80.145

Density (g/cm3)

4.844

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-433.7 meV/atom

Formation energy above hull

37.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnP2

1 entry found

Compounds with the same elements: Mn-P

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.00 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.29 T (= 230.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.41 MJ/m3 (= -0.20 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.19 MJ/m3 (= -0.10 meV/cell)

Magnetic anisotropy constant, Kb-a

0.22 MJ/m3 (= 0.11 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

2.47

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2a 0.000000 0.000000 0.000000 0.97 . .
2 Mn 2a 0.500000 0.500000 0.500000 0.97 . .
3 P 4g 0.000000 0.171954 0.373244 -0.02 . .
4 P 4g 0.500000 0.328046 0.873244 -0.02 . .
5 P 4g 0.500000 0.671954 0.126756 -0.02 . .
6 P 4g 0.000000 0.828046 0.626756 -0.02 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 2a 2 Mn 2a 4.08 .
1 Mn 2a 3 P 4g 1.42 .
1 Mn 2a 4 P 4g 3.19 .
1 Mn 2a 5 P 4g 3.19 .
1 Mn 2a 6 P 4g 1.42 .
2 Mn 2a 3 P 4g 3.19 .
2 Mn 2a 4 P 4g 1.42 .
2 Mn 2a 5 P 4g 1.42 .
2 Mn 2a 6 P 4g 3.19 .
3 P 4g 4 P 4g 3.02 .
3 P 4g 5 P 4g 3.91 .
3 P 4g 6 P 4g 2.10 .
4 P 4g 5 P 4g 2.10 .
4 P 4g 6 P 4g 3.91 .
5 P 4g 6 P 4g 3.02 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (24, 12, 10) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-754064
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